[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C26H27F5N6O — CID 134276088

IUPAC[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(C(F)F)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H27F5N6O/c1-14-12-35(22-18-5-4-16(15-2-3-15)10-20(18)32-11-19(22)23(27)28)7-6-17(14)24(38)36-8-9-37-21(13-36)33-34-25(37)26(29,30)31/h4-5,10-11,14-15,17,23H,2-3,6-9,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyIIXAIFZDJASCHV-PBHICJAKSA-N
MW534.53 g/mol
LogP5.16
Rot. Bonds4

About [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276088) has the molecular formula C26H27F5N6O and a molecular weight of 534.53 g/mol. Its IUPAC name is [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276088
Molecular FormulaC26H27F5N6O
Molecular Weight534.53 g/mol
Exact Mass534.22
IUPAC Name[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(C(F)F)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H27F5N6O/c1-14-12-35(22-18-5-4-16(15-2-3-15)10-20(18)32-11-19(22)23(27)28)7-6-17(14)24(38)36-8-9-37-21(13-36)33-34-25(37)26(29,30)31/h4-5,10-11,14-15,17,23H,2-3,6-9,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyIIXAIFZDJASCHV-PBHICJAKSA-N
XLogP5.16
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276088) is [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2c(C(F)F)cnc3cc(C4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is IIXAIFZDJASCHV-PBHICJAKSA-N. The full InChI is InChI=1S/C26H27F5N6O/c1-14-12-35(22-18-5-4-16(15-2-3-15)10-20(18)32-11-19(22)23(27)28)7-6-17(14)24(38)36-8-9-37-21(13-36)33-34-25(37)26(29,30)31/h4-5,10-11,14-15,17,23H,2-3,6-9,12-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 534.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[7-cyclopropyl-3-(difluoromethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).